From 1aa169a5a62896e7686cdf65b725b8feb0794b01 Mon Sep 17 00:00:00 2001 From: Ye Luo Date: Tue, 25 Jan 2022 15:56:34 -0600 Subject: [PATCH] More compact lines. --- src/QMCHamiltonians/NonLocalECPComponent.cpp | 20 ++++++------------- .../NonLocalECPotential.deriv.cpp | 5 ++--- 2 files changed, 8 insertions(+), 17 deletions(-) diff --git a/src/QMCHamiltonians/NonLocalECPComponent.cpp b/src/QMCHamiltonians/NonLocalECPComponent.cpp index 1d3a9a935..1d5efe3d9 100644 --- a/src/QMCHamiltonians/NonLocalECPComponent.cpp +++ b/src/QMCHamiltonians/NonLocalECPComponent.cpp @@ -170,12 +170,8 @@ NonLocalECPComponent::RealType NonLocalECPComponent::calculateProjector(RealType RealType lpolprev = czero; for (int l = 0; l < lmax; l++) { - //Not a big difference - //lpol[l+1]=(2*l+1)*zz*lpol[l]-l*lpolprev; - //lpol[l+1]/=(l+1); - lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev; - lpol[l + 1] *= Lfactor2[l]; - lpolprev = lpol[l]; + lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l]; + lpolprev = lpol[l]; } RealType lsum = 0.0; @@ -371,12 +367,10 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateOneWithForces(Parti for (int l = 0; l < lmax; l++) { //Legendre polynomial recursion formula. - lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev; - lpol[l + 1] *= Lfactor2[l]; + lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l]; //and for the derivative... - dlpol[l + 1] = Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev; - dlpol[l + 1] *= Lfactor2[l]; + dlpol[l + 1] = (Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev) * Lfactor2[l]; lpolprev = lpol[l]; dlpolprev = dlpol[l]; @@ -558,12 +552,10 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateOneWithForces(Parti for (int l = 0; l < lmax; l++) { //Legendre polynomial recursion formula. - lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev; - lpol[l + 1] *= Lfactor2[l]; + lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l]; //and for the derivative... - dlpol[l + 1] = Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev; - dlpol[l + 1] *= Lfactor2[l]; + dlpol[l + 1] = (Lfactor1[l] * (zz * dlpol[l] + lpol[l]) - l * dlpolprev) * Lfactor2[l]; lpolprev = lpol[l]; dlpolprev = dlpol[l]; diff --git a/src/QMCHamiltonians/NonLocalECPotential.deriv.cpp b/src/QMCHamiltonians/NonLocalECPotential.deriv.cpp index b8d1f0c40..3fafdd83a 100644 --- a/src/QMCHamiltonians/NonLocalECPotential.deriv.cpp +++ b/src/QMCHamiltonians/NonLocalECPotential.deriv.cpp @@ -109,9 +109,8 @@ NonLocalECPComponent::RealType NonLocalECPComponent::evaluateValueAndDerivatives RealType lpolprev = 0.0; for (int l = 0; l < lmax; l++) { - lpol[l + 1] = Lfactor1[l] * zz * lpol[l] - l * lpolprev; - lpol[l + 1] *= Lfactor2[l]; - lpolprev = lpol[l]; + lpol[l + 1] = (Lfactor1[l] * zz * lpol[l] - l * lpolprev) * Lfactor2[l]; + lpolprev = lpol[l]; } for (int l = 0; l < nchannel; l++, jl++) Amat[jl] = lpol[angpp_m[l]];